Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3292 | 2991 | -44 | A' | 3035 | |||
2 | A' | 3289 | 2989 | -42 | A' | 3031 | |||
3 | A' | 3198 | 2906 | -60 | A' | 2966 | |||
4 | A' | 3186 | 2895 | -69 | A' | 2964 | |||
5 | A' | 1976 | 1796 | 25 | A' | 1771 | |||
6 | A' | 1625 | 1476 | 16 | A' | 1460 | |||
7 | A' | 1613 | 1466 | 26 | A' | 1440 | |||
8 | A' | 1587 | 1442 | 12 | A' | 1430 | |||
9 | A' | 1536 | 1396 | 21 | A' | 1375 | |||
10 | A' | 1413 | 1284 | 36 | A' | 1248 | |||
11 | A' | 1329 | 1207 | 48 | A' | 1159 | |||
12 | A' | 1192 | 1083 | 23 | A' | 1060 | |||
13 | A' | 1071 | 973 | -7 | A' | 980 | |||
14 | A' | 944 | 858 | 14 | A' | 844 | |||
15 | A' | 695 | 632 | -7 | A' | 639 | |||
16 | A' | 455 | 414 | -15 | A' | 429 | |||
17 | A' | 303 | 276 | -27 | A' | 303 | |||
18 | A" | 3270 | 2972 | -33 | A" | 3005 | |||
19 | A" | 3246 | 2949 | -45 | A" | 2994 | |||
20 | A" | 1613 | 1466 | 6 | A" | 1460 | |||
21 | A" | 1597 | 1451 | 21 | A" | 1430 | |||
22 | A" | 1291 | 1173 | -14 | A" | 1187 | |||
23 | A" | 1173 | 1066 | 30 | A" | 1036 | |||
24 | A" | 672 | 610 | 3 | A" | 607 | |||
25 | A" | 189 | 172 | -15 | A" | 187 | |||
26 | A" | 161 | 146 | 10 | A" | 136 | |||
27 | A" | 86 | 79 | -31 | A" | 110 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.